(2S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylbutanamide

C27H37FN4O2 — CID 58870759

IUPAC(2S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylbutanamide
SMILESCC[C@H](C)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C27H37FN4O2/c1-5-20(4)26(33)29-22-13-14-24(23(28)19-22)31-15-17-32(18-16-31)25(21-11-9-8-10-12-21)27(34)30(6-2)7-3/h8-14,19-20,25H,5-7,15-18H2,1-4H3,(H,29,33)/t20-,25?/m0/s1
InChIKeyIQNHFBHROUOCHC-JINQPTGOSA-N
MW468.62 g/mol
LogP4.54
Rot. Bonds9

About (2S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylbutanamide

(2S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylbutanamide (PubChem CID 58870759) has the molecular formula C27H37FN4O2 and a molecular weight of 468.62 g/mol. Its IUPAC name is (2S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylbutanamide
PubChem CID58870759
Molecular FormulaC27H37FN4O2
Molecular Weight468.62 g/mol
Exact Mass468.29
IUPAC Name(2S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylbutanamide
SMILESCC[C@H](C)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C27H37FN4O2/c1-5-20(4)26(33)29-22-13-14-24(23(28)19-22)31-15-17-32(18-16-31)25(21-11-9-8-10-12-21)27(34)30(6-2)7-3/h8-14,19-20,25H,5-7,15-18H2,1-4H3,(H,29,33)/t20-,25?/m0/s1
InChIKeyIQNHFBHROUOCHC-JINQPTGOSA-N
XLogP4.54
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (2S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylbutanamide?
The IUPAC name of (2S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylbutanamide (CID 58870759) is (2S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylbutanamide.
What is the SMILES notation for (2S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylbutanamide?
The canonical SMILES for (2S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylbutanamide is CC[C@H](C)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccccc3)CC2)c(F)c1.
What is the InChIKey of (2S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylbutanamide?
The InChIKey is IQNHFBHROUOCHC-JINQPTGOSA-N. The full InChI is InChI=1S/C27H37FN4O2/c1-5-20(4)26(33)29-22-13-14-24(23(28)19-22)31-15-17-32(18-16-31)25(21-11-9-8-10-12-21)27(34)30(6-2)7-3/h8-14,19-20,25H,5-7,15-18H2,1-4H3,(H,29,33)/t20-,25?/m0/s1.
What are the key properties of (2S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylbutanamide?
(2S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylbutanamide has a molecular weight of 468.62 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylbutanamide is sourced from PubChem (CID 58870759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).